1-{5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 543051
• 分子式: C11H10F3N3OS
• 平均质量: 289.2768096
• 单一同位素质量: 289.04966762
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1sc(cc1)C(=O)C
• Canonical SMILES: Cc1nn(c(n1)c1ccc(s1)C(=O)C)CC(F)(F)F
• InChI: InChI=1S/C11H10F3N3OS/c1-6(18)8-3-4-9(19-8)10-15-7(2)16-17(10)5-11(12,13)14/h3-4H,5H2,1-2H3
• InChIKey: BDCQIWVEQJBHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]thiophen-2-yl}ethanone
• 别名: 1-{5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.79453
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4683354
• LogD (pH = 7.4): 2.4683483
• Log P: 2.4683485
• 摩尔折射率: 86.3884 cm^3
• 极化性: 23.792574 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.33
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4